Arugosin J
| Internal ID | 2a60b25e-32bb-4c6a-a462-f83f974e81d7 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines |
| IUPAC Name | 1,9-dihydroxy-6,7-dimethoxy-3-methyl-6H-benzo[c][1]benzoxepin-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O6/c1-8-4-11(19)15-13(5-8)23-17(22-3)14-10(16(15)20)6-9(18)7-12(14)21-2/h4-7,17-19H,1-3H3 |
| InChI Key | YYAPXRAIIZQCPR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H16O6 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | + | 0.8530 | 85.30% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7029 | 70.29% |
| OATP2B1 inhibitior | - | 0.7216 | 72.16% |
| OATP1B1 inhibitior | + | 0.9298 | 92.98% |
| OATP1B3 inhibitior | + | 0.8410 | 84.10% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5078 | 50.78% |
| P-glycoprotein inhibitior | - | 0.6274 | 62.74% |
| P-glycoprotein substrate | - | 0.8657 | 86.57% |
| CYP3A4 substrate | + | 0.5776 | 57.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8325 | 83.25% |
| CYP3A4 inhibition | - | 0.8209 | 82.09% |
| CYP2C9 inhibition | - | 0.8982 | 89.82% |
| CYP2C19 inhibition | - | 0.8197 | 81.97% |
| CYP2D6 inhibition | - | 0.8749 | 87.49% |
| CYP1A2 inhibition | + | 0.6473 | 64.73% |
| CYP2C8 inhibition | - | 0.5921 | 59.21% |
| CYP inhibitory promiscuity | - | 0.6461 | 64.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8824 | 88.24% |
| Carcinogenicity (trinary) | Non-required | 0.5674 | 56.74% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | + | 0.7564 | 75.64% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.9855 | 98.55% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6917 | 69.17% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9484 | 94.84% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7544 | 75.44% |
| Acute Oral Toxicity (c) | II | 0.7354 | 73.54% |
| Estrogen receptor binding | + | 0.6792 | 67.92% |
| Androgen receptor binding | + | 0.6802 | 68.02% |
| Thyroid receptor binding | + | 0.7054 | 70.54% |
| Glucocorticoid receptor binding | + | 0.6696 | 66.96% |
| Aromatase binding | + | 0.5376 | 53.76% |
| PPAR gamma | + | 0.7003 | 70.03% |
| Honey bee toxicity | - | 0.7832 | 78.32% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9564 | 95.64% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.84% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.64% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.53% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.53% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.91% | 96.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.68% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.56% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.67% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.38% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.03% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.68% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.46% | 86.33% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 84.92% | 96.86% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.86% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.71% | 94.73% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.51% | 91.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.05% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.27% | 97.14% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 81.05% | 85.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.83% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 122395577 |
| LOTUS | LTS0138167 |
| wikiData | Q77489734 |